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Fix membed with partial revert of 29943f
2016-07-11
Erik Li
n
dahl
Fix
m
embed with partial r
e
v
ert of 29
9
4
3
f
commit
|
commitdiff
|
tree
2016-07-11
Mark A
b
raham
Fix regres
s
iontest download md5
s
um
commit
|
commitdiff
|
tree
2016-07-09
Mark
A
br
a
ham
First 2016
r
elease candidate
commit
|
commitdiff
|
tree
2016-07-09
Erik Lindahl
Hard
w
are detection clean
-
up an
d
pre
/
po
s
t-proc
e
ssing
commit
|
commitdiff
|
tree
2016-07-08
Joc
h
en H
u
b
U
p
d
ated g_wh
a
m for
t
he new pull set
u
p
commit
|
commitdiff
|
tree
2016-07-08
Ma
r
k Ab
r
a
h
am
Merge
b
r
anch release-5-1
i
nto relea
s
e-2
0
16
commit
|
commitdiff
|
tree
2016-07-08
D
a
vid van der Sp
o
el
I
ntroduce fa
t
al error for to
o
few frames in gmx dos
.
commit
|
commitdiff
|
tree
2016-07-08
Mark
Ab
r
a
ham
Simplify S
I
MD compil
e
r fl
a
g const
r
u
ction
commit
|
commitdiff
|
tree
2016-07-08
Erik Lindahl
Ad
d
d
e
tec
t
ion f
o
r ARMv7
cycle
count
e
r s
u
p
port
commit
|
commitdiff
|
tree
2016-07-07
Mark Abra
h
am
Mo
v
e consiste
n
cy check for number of
t
h
r
eads
commit
|
commitdiff
|
tree
2016-07-04
Mark Abraham
Fixes
for
Powe
r
7
big-endian
commit
|
commitdiff
|
tree
2016-07-04
S
zilárd Páll
Di
s
able N
V
IDIA JIT cache with OpenCL
commit
|
commitdiff
|
tree
2016-06-30
Mar
k
Abraham
Merge branch r
e
lease-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-06-29
Mark
A
b
raham
Refactor sysc
o
nf checking
commit
|
commitdiff
|
tree
2016-06-29
Mar
k
Abraham
Work around glibc 2
.
23 with CUDA
commit
|
commitdiff
|
tree
2016-06-28
B
erk Hess
P
roperly
r
eset CUD
A
applica
t
ion c
l
ocks
commit
|
commitdiff
|
tree
2016-06-28
Ma
r
k Abraham
Updat
e
t
o
includ
e
a gcc 6
.
1 configuration
commit
|
commitdiff
|
tree
2016-06-28
Mark Abraham
Fi
x
S
I
MD configuratio
n
ma
n
agement
commit
|
commitdiff
|
tree
2016-06-27
Mark Abr
a
ha
m
Removed
unnecessary inter-simulation
s
ignalling
commit
|
commitdiff
|
tree
2016-06-27
Berk He
s
s
Use sysco
n
f(_SC_
N
PROCES
S
O
R
S_ONL
N
)
commit
|
commitdiff
|
tree
2016-06-27
Mark Abraham
Mer
g
e branch release-5-1 int
o
release
-
2016
commit
|
commitdiff
|
tree
2016-06-24
Be
r
k Hess
Fix
V
erlet buffer
c
a
l
culation with
nstlist
=
1
commit
|
commitdiff
|
tree
2016-06-23
Be
r
k
H
ess
M
o
re accurate GPU list splitting
commit
|
commitdiff
|
tree
2016-06-23
Mark Abraham
A
l
l
ow use of external
l
mfi
t
package
commit
|
commitdiff
|
tree
2016-06-23
Mark
Abraham
Prevent use of mdrun -ma
x
h -mult
i
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
U
p
dated OpenCLT
O
DOList
.
txt
commit
|
commitdiff
|
tree
2016-06-22
Mark Abraham
Fix configu
r
ation-ti
m
e cpu
i
nfo cod
e
commit
|
commitdiff
|
tree
2016-06-22
David van
d
er
S
poel
Removed sp
u
rious r_ij in force f
o
r M
o
rse potenti
a
l
.
.
.
commit
|
commitdiff
|
tree
2016-06-22
Mark A
b
raham
Merge
b
r
a
nch rele
a
se-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Add nbnx
n
p
air-
l
ist
rebala
n
cing
commit
|
commitdiff
|
tree
2016-06-22
Berk Hess
Remove OpenMP overhead at high par
a
ll
e
lization
commit
|
commitdiff
|
tree
2016-06-22
Be
r
k He
s
s
Correc
t
GPU pair estimate for list splitting
commit
|
commitdiff
|
tree
2016-06-22
Mark
Abr
a
ham
A
d
j
ust and doc
u
ment C++11 c
o
mpiler
te
s
t
s
commit
|
commitdiff
|
tree
2016-06-20
Mark
Abraham
U
p
da
t
e pre-submit
m
atrix cont
e
nts
commit
|
commitdiff
|
tree
2016-06-19
Berk Hess
Remove war
n
i
n
gs on c
h
eckpoint mismatch
commit
|
commitdiff
|
tree
2016-06-19
Mark Abraham
I
mprove
d
ocs for linking s
t
d
l
ibc++ needed
b
y icc
commit
|
commitdiff
|
tree
2016-06-17
Berk Hess
Rem
o
ve
std::thre
a
d::hardware
_
concurrency()
commit
|
commitdiff
|
tree
2016-06-17
Vedran
M
ilet
i
ć
Report the fil
e
name and th
e
li
n
e
numb
e
r on
failure
commit
|
commitdiff
|
tree
2016-06-17
M
a
rk Abraham
Merge br
a
nch release-5-1
i
nto release-2016
commit
|
commitdiff
|
tree
2016-06-17
Mark Abraham
Fix mu
l
ti-sim + D
D
+ simple distance
re
s
traints
commit
|
commitdiff
|
tree
2016-06-13
Berk Hess
H
a
ndle constrain
t
errors wit
h
EM
commit
|
commitdiff
|
tree
2016-06-10
Mark Abrah
a
m
Fin
d
py
t
hon
f
o
r doc
s
build
q
uietly
commit
|
commitdiff
|
tree
2016-06-08
Erik Linda
h
l
Disable s
t
atic libcud
a
rt on OS
X
commit
|
commitdiff
|
tree
2016-06-07
M
a
r
k
Abraham
R
e
-
a
d
d support
for lin
k
ing again
s
t external
T
i
n
yXML-2
commit
|
commitdiff
|
tree
2016-06-07
Mark Ab
r
aham
Update
s
to
documentation
commit
|
commitdiff
|
tree
2016-06-07
Berk Hess
Fix d
a
ta r
a
ce in hwinfo wit
h
thread-MPI
commit
|
commitdiff
|
tree
2016-06-02
Mar
k
Abraha
m
Fix
compatib
i
lity
w
i
t
h
older CMake
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraham
Make more CMake variables advanced
commit
|
commitdiff
|
tree
2016-06-02
Mark Abraham
Ignore stderr when
d
etect
i
ng SIMD and
b
uild info
commit
|
commitdiff
|
tree
2016-05-31
Mark Abraham
Fix refere
n
ce to vmdio
.
c
to be vmdio
.
cpp
commit
|
commitdiff
|
tree
2016-05-31
Ma
r
k Abra
h
am
S
e
cond 2016
b
eta
relea
s
e
commit
|
commitdiff
|
tree
2016-05-31
Be
r
k Hess
Repo
s
ition nbnxn filler part
i
c
l
es
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
A
vo
i
d numerical
overflow with o
v
erlapping atoms
commit
|
commitdiff
|
tree
2016-05-31
Berk Hess
Add check
for finite en
e
rg
i
es
commit
|
commitdiff
|
tree
2016-05-28
R
o
lan
d
Schulz
Fix
build with clang 3
.
1+3
.
2
commit
|
commitdiff
|
tree
2016-05-27
Mark Abra
h
am
Fix r
e
a
d
ing of
bonde
d
t
a
b
les
commit
|
commitdiff
|
tree
2016-05-26
Mark Abraham
New
quote
commit
|
commitdiff
|
tree
2016-05-21
Erik L
i
ndahl
Disable automated FFTW3 bui
l
d
s
on Win
d
ows
commit
|
commitdiff
|
tree
2016-05-17
Roland Schulz
Add refe
r
ence to TopoTool
s
1
.
6
commit
|
commitdiff
|
tree
2016-05-17
Te
e
mu
M
urtola
Fix so
m
e t
h
read affinit
y
cases
commit
|
commitdiff
|
tree
2016-05-13
Roland Schulz
Don't use
ab
o
rt for
f
atal errors
commit
|
commitdiff
|
tree
2016-05-12
Mark Ab
r
aham
Merge bran
c
h
release-5-1 into release-2016
commit
|
commitdiff
|
tree
2016-05-12
Mark A
b
raham
GR
O
MACS
2
016 beta1 release
commit
|
commitdiff
|
tree
2016-05-12
Ved
r
an Miletić
Rem
o
ve static f
u
nction qualifier in Op
e
nC
L
kernel uti
l
s
commit
|
commitdiff
|
tree
2016-05-10
Te
e
mu Mur
t
ola
Additional Jen
k
ins
d
ocumenta
t
ion
commit
|
commitdiff
|
tree
2016-05-10
Mark Abraham
Bump clang static a
n
alyzer to
version 3
.
8
commit
|
commitdiff
|
tree
2016-05-10
Mark Abraham
Minor update t
o
s
p
hinx dependency
commit
|
commitdiff
|
tree
2016-05-10
Teemu
Murtol
a
I
n
c
l
ude releng docume
n
tation to
developer guide
commit
|
commitdiff
|
tree
2016-05-10
Erik Lindahl
Fix preci
s
ion
loss in tabulat
e
d normal dis
t
r
ib
u
ti
o
n
commit
|
commitdiff
|
tree
2016-05-10
Mark Abraham
Fa
c
ili
t
ate link
i
n
g
with
l
ibcxx
commit
|
commitdiff
|
tree
2016-05-10
Erik Lindahl
F
l
ush
str
e
ams when no
t
writing n
e
wline characte
r
commit
|
commitdiff
|
tree
2016-05-10
Berk
Hess
Optim
i
zed the
v
site
threa
d
ing
commit
|
commitdiff
|
tree
2016-05-10
Roland Schu
l
z
A
d
d OpenMP fo
r
f
u
ncti
o
n
s
limiting scaling
commit
|
commitdiff
|
tree
2016-05-08
Mark Abraham
F
i
x
es for clang 3
.
7 on Po
w
erPC
commit
|
commitdiff
|
tree
2016-05-08
James W
.
B
a
rnett
Correct and clarify
out
p
ut uni
t
s
for fluct_prop
s
commit
|
commitdiff
|
tree
2016-05-08
Erik Li
n
dahl
Fix Luza
r
/Chander lit
e
r
atu
r
e
reference in g_h
b
ond
commit
|
commitdiff
|
tree
2016-05-08
Davi
d
van der Spoel
M
o
d
i
fy lmfi
t
l
i
brary t
o
avoid
clashes with other versions
.
commit
|
commitdiff
|
tree
2016-04-28
Teemu
Mu
r
tola
Use Har
d
wareTopology to set nthreads_hw_avail
commit
|
commitdiff
|
tree
2016-04-28
Teemu Murtola
Rem
o
ve gm
x
_hw_info_t::ncore
commit
|
commitdiff
|
tree
2016-04-28
Szilárd Páll
Workaround
for gcc false positive warni
n
g
commit
|
commitdiff
|
tree
2016-04-27
T
e
e
mu Murto
l
a
Improve release workf
l
ow testing
commit
|
commitdiff
|
tree
2016-04-27
Teemu Murt
o
la
Disable mult
i
ple ranks for non
-
MPI unit tests
commit
|
commitdiff
|
tree
2016-04-27
M
ark Abr
a
ha
m
Merge bran
c
h
re
l
eas
e
-
5
-1
commit
|
commitdiff
|
tree
2016-04-27
S
z
il
á
rd Páll
Fix multiple MPI ranks p
e
r
n
o
de
w
ith
O
penC
L
commit
|
commitdiff
|
tree
2016-04-27
Teemu Murt
o
la
Fix issu
e
s
w
ith failing
t
h
read affinity setti
n
g
commit
|
commitdiff
|
tree
2016-04-19
R
o
land Schul
z
Fix numericall
y
unstable selection t
e
st
commit
|
commitdiff
|
tree
2016-04-19
Szil
á
rd
P
áll
Mo
v
e
out
C
U
D
A profiler triggers from NBNXN
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Allow rc
o
ulo
m
b
>
rvdw
with PM
E
commit
|
commitdiff
|
tree
2016-04-19
Mark Abra
h
am
Replace li
b
xml2 with tiny
x
ml2 for u
s
e
in t
e
st code
commit
|
commitdiff
|
tree
2016-04-19
Rol
a
nd Schulz
Tune n
s
tlist increase for KN
L
commit
|
commitdiff
|
tree
2016-04-19
Mar
k
Abraham
F
i
x parse_digits_fr
o
m
_
str
i
ng
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Broadcast pull external potential provider string
commit
|
commitdiff
|
tree
2016-04-19
Mark Ab
r
aha
m
Fix mdp label ge
n
e
ra
t
i
o
n
commit
|
commitdiff
|
tree
2016-04-19
Berk Hess
Fix gmx hbond
g
r
oup
overlap ch
e
c
k
commit
|
commitdiff
|
tree
2016-04-14
M
ark Abraham
Merge branch
re
l
ease-5-1
commit
|
commitdiff
|
tree
2016-04-14
Carst
e
n
K
utzner
Corrected
v
alue of electr
i
c conversi
o
n f
a
ctor f i
n
.
.
.
commit
|
commitdiff
|
tree
2016-04-06
Roland Schulz
AVX512 transposeScatterIn
c
r/DecrU with load/store
commit
|
commitdiff
|
tree
2016-04-04
Erik
L
in
d
ahl
Fix comp
i
le error for IB
M
VMX on ppc64
commit
|
commitdiff
|
tree
2016-04-04
E
rik Lindahl
Fix SIMD detect
i
on on new AMD AVX CPUs w/o fma
commit
|
commitdiff
|
tree
2016-04-03
Erik Lindahl
Fi
x
unit test segfaul
t
s with g
c
c
-
6
.
0
commit
|
commitdiff
|
tree
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